Figure 2. Results of interaction between different sized neutral hydrophobic AuNPs and skin lipid bilayer in unconstrained simulation.

(a) Time sequence of structural changes induced by the thiol coated AuNPs (neutral hydrophobic) of size of 2 nm, 3 nm, 4 nm and 5 nm into skin lipid bilayer. (b) Snapshot of thiol coated AuNPs (neutral hydrophobic) of size of 2 nm, 3 nm, 4 nm, 5 nm bilayer in the end of unconstrained 3 μs MD run. The head groups of lipids (CER, CHOL and FFA), CER tail, CHOL aromatic rings, FFA tail, thiol chain and AuNP are shown in green, magenta, red, blue, yellow and dark green color respectively. Water molecules were removed for the purpose of clarity. Images/snapshots were created using the VMD software⁵⁹.